1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea

C21H28N3O2+ — CID 50938049

IUPAC1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
SMILESCCc1ccccc1NC(=O)NC1C[C@H]2CC[C@H](C1)[NH+]2Cc1ccco1
InChIInChI=1S/C21H27N3O2/c1-2-15-6-3-4-8-20(15)23-21(25)22-16-12-17-9-10-18(13-16)24(17)14-19-7-5-11-26-19/h3-8,11,16-18H,2,9-10,12-14H2,1H3,(H2,22,23,25)/p+1/t17-,18-/m1/s1
InChIKeyDYBDDRSSYVBRRI-QZTJIDSGSA-O
MW354.47 g/mol
LogP2.74
Rot. Bonds5

About 1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea

1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 50938049) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
PubChem CID50938049
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
SMILESCCc1ccccc1NC(=O)NC1C[C@H]2CC[C@H](C1)[NH+]2Cc1ccco1
InChIInChI=1S/C21H27N3O2/c1-2-15-6-3-4-8-20(15)23-21(25)22-16-12-17-9-10-18(13-16)24(17)14-19-7-5-11-26-19/h3-8,11,16-18H,2,9-10,12-14H2,1H3,(H2,22,23,25)/p+1/t17-,18-/m1/s1
InChIKeyDYBDDRSSYVBRRI-QZTJIDSGSA-O
XLogP2.74
TPSA58.71 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
CID 7402730
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 7399849
1-[(1R,5R)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937989
1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 50938051
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea
CID 1460967
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyphenyl)urea
CID 3217823
1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
CID 98110019
1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 98109999
1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399790
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 11902223
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 7402582
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
CID 7402606

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea (CID 50938049) is 1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea is CCc1ccccc1NC(=O)NC1C[C@H]2CC[C@H](C1)[NH+]2Cc1ccco1.
What is the InChIKey of 1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is DYBDDRSSYVBRRI-QZTJIDSGSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-2-15-6-3-4-8-20(15)23-21(25)22-16-12-17-9-10-18(13-16)24(17)14-19-7-5-11-26-19/h3-8,11,16-18H,2,9-10,12-14H2,1H3,(H2,22,23,25)/p+1/t17-,18-/m1/s1.
What are the key properties of 1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 354.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 50938049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).